tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate

C44H78N4O8 — CID 138723976

About tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate (PubChem CID 138723976) has the molecular formula C44H78N4O8 and a molecular weight of 791.13 g/mol. Its IUPAC name is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
• PubChem CID: 138723976
• Molecular Formula: C44H78N4O8
• Molecular Weight: 791.13 g/mol
• Exact Mass: 790.58
• IUPAC Name: tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
• SMILES: CC1(C)CC(COC(=O)CC(C(=O)OCC2CC(C)(C)NC2(C)C)C(CC(=O)OCC2CC(C)(C)NC2(C)C)C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
• InChI: InChI=1S/C44H78N4O8/c1-37(2)19-27(41(9,10)45-37)23-53-33(49)17-31(35(51)55-25-29-21-39(5,6)47-43(29,13)14)32(36(52)56-26-30-22-40(7,8)48-44(30,15)16)18-34(50)54-24-28-20-38(3,4)46-42(28,11)12/h27-32,45-48H,17-26H2,1-16H3
• InChIKey: XLQIBTZHWLVQPL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.13
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate?

The IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate (CID 138723976) is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate.

What is the SMILES notation for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate?

The canonical SMILES for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate is CC1(C)CC(COC(=O)CC(C(=O)OCC2CC(C)(C)NC2(C)C)C(CC(=O)OCC2CC(C)(C)NC2(C)C)C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.

What is the InChIKey of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate?

The InChIKey is XLQIBTZHWLVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N4O8/c1-37(2)19-27(41(9,10)45-37)23-53-33(49)17-31(35(51)55-25-29-21-39(5,6)47-43(29,13)14)32(36(52)56-26-30-22-40(7,8)48-44(30,15)16)18-34(50)54-24-28-20-38(3,4)46-42(28,11)12/h27-32,45-48H,17-26H2,1-16H3.

What are the key properties of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate?

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate has a molecular weight of 791.13 g/mol, XLogP of 5.84, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 138723976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).